Graphene substrate-mediated catalytic performance enhancement of Ru nanoparticles: A first-principles study

Handle URI:
http://hdl.handle.net/10754/561994
Title:
Graphene substrate-mediated catalytic performance enhancement of Ru nanoparticles: A first-principles study
Authors:
Liu, Xin; Yao, Kexin; Meng, Changgong; Han, Yu ( 0000-0003-1462-1118 )
Abstract:
The structural, energetic and magnetic properties of Ru nanoparticles deposited on pristine and defective graphene have been thoroughly studied by first-principles based calculations. The calculated binding energy of a Ru 13 nanoparticle on a single vacancy graphene is as high as -7.41 eV, owing to the hybridization between the dsp states of the Ru particles with the sp 2 dangling bonds at the defect sites. Doping the defective graphene with boron would further increase the binding energy to -7.52 eV. The strong interaction results in the averaged d-band center of the deposited Ru nanoparticle being upshifted toward the Fermi level from -1.41 eV to -1.10 eV. Further study reveals that the performance of the nanocomposites against hydrogen, oxygen and carbon monoxide adsorption is correlated to the shift of the d-band center of the nanoparticle. Thus, Ru nanoparticles deposited on defective graphene are expected to exhibit both high stability against sintering and superior catalytic performance in hydrogenation, oxygen reduction reaction and hydrogen evolution reaction. © 2012 The Royal Society of Chemistry.
KAUST Department:
Advanced Membranes and Porous Materials Research Center; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; Nanostructured Functional Materials (NFM) laboratory
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Dalton Trans.
Issue Date:
2012
DOI:
10.1039/c1dt11186h
Type:
Article
ISSN:
14779226
Sponsors:
This work was supported by the Special Academic Partner GCR Program from the King Abdullah University of Science and Technology. X. L. would also thank Chinese Scholarship Council (2009606533), NSFC of China (21103015, 11174045) and Young Teacher Training Program of Dalian University of Technology (1000-893238, and 1000-893374) for financial support.
Appears in Collections:
Articles; Advanced Membranes and Porous Materials Research Center; Physical Sciences and Engineering (PSE) Division; Chemical Science Program

Full metadata record

DC FieldValue Language
dc.contributor.authorLiu, Xinen
dc.contributor.authorYao, Kexinen
dc.contributor.authorMeng, Changgongen
dc.contributor.authorHan, Yuen
dc.date.accessioned2015-08-03T09:35:50Zen
dc.date.available2015-08-03T09:35:50Zen
dc.date.issued2012en
dc.identifier.issn14779226en
dc.identifier.doi10.1039/c1dt11186hen
dc.identifier.urihttp://hdl.handle.net/10754/561994en
dc.description.abstractThe structural, energetic and magnetic properties of Ru nanoparticles deposited on pristine and defective graphene have been thoroughly studied by first-principles based calculations. The calculated binding energy of a Ru 13 nanoparticle on a single vacancy graphene is as high as -7.41 eV, owing to the hybridization between the dsp states of the Ru particles with the sp 2 dangling bonds at the defect sites. Doping the defective graphene with boron would further increase the binding energy to -7.52 eV. The strong interaction results in the averaged d-band center of the deposited Ru nanoparticle being upshifted toward the Fermi level from -1.41 eV to -1.10 eV. Further study reveals that the performance of the nanocomposites against hydrogen, oxygen and carbon monoxide adsorption is correlated to the shift of the d-band center of the nanoparticle. Thus, Ru nanoparticles deposited on defective graphene are expected to exhibit both high stability against sintering and superior catalytic performance in hydrogenation, oxygen reduction reaction and hydrogen evolution reaction. © 2012 The Royal Society of Chemistry.en
dc.description.sponsorshipThis work was supported by the Special Academic Partner GCR Program from the King Abdullah University of Science and Technology. X. L. would also thank Chinese Scholarship Council (2009606533), NSFC of China (21103015, 11174045) and Young Teacher Training Program of Dalian University of Technology (1000-893238, and 1000-893374) for financial support.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleGraphene substrate-mediated catalytic performance enhancement of Ru nanoparticles: A first-principles studyen
dc.typeArticleen
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.contributor.departmentNanostructured Functional Materials (NFM) laboratoryen
dc.identifier.journalDalton Trans.en
dc.contributor.institutionSchool of Chemistry, Dalian University of Technology, Dalian 116024, Chinaen
kaust.authorLiu, Xinen
kaust.authorYao, Kexinen
kaust.authorHan, Yuen
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